Summary

IMPPAT Phytochemical identifier: IMPHY015445

Phytochemical name: 1H-Inden-1-one, 7-(1,1-dimethylethyl)-2,3-dihydro-3,3-dimethyl-

Synonymous chemical names:
7-t-butyl-3,3-dimethyl-1-indanone

External chemical identifiers:
CID:608370

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Chemical structure information

SMILES:
O=C1CC(c2c1c(ccc2)C(C)(C)C)(C)C

InChI:
InChI=1S/C15H20O/c1-14(2,3)10-7-6-8-11-13(10)12(16)9-15(11,4)5/h6-8H,9H2,1-5H3

InChIKey:
GCHHIKFGXIVDIF-UHFFFAOYSA-N

DeepSMILES:
O=CCCcc5cccc6)))CC)C)C)))))C)C

Functional groups:
cC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2ccccc21

Scaffold Graph/Node level:
OC1CCC2CCCCC12

Scaffold Graph level:
CC1CCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Indanes

ClassyFire Subclass: Indanones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP-Likeness score: 0.634

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Chemical structure download